1TLO

High resolution crystal structure of calpain I protease core in complex with E64

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-08-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.937
Spacegroup name	P 21 21 21
Unit cell lengths	40.520, 69.760, 108.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.272
Rwork	0.238
R-free	0.27200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kxr
RMSD bond length	0.006
RMSD bond angle	1.192
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1 & XFIT)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.077	0.349
Number of reflections	24647
<I/σ(I)>	27.8	6
Completeness [%]	98.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6		sodium chloride, calcium chloride, MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 100K